CHENG, Guijuan
Assistant Professor
PhD (Peking University)
BS (Huazhong University of Science and Technology)
Professor Guijuan CHENG received her Bachelor degree from Huazhong University of Science and Technology in 2010. She earned a Ph.D. in Physical Chemistry from Peking University in 2015, carrying out mechanistic studies on organic reactions with combined computational and mass spectrometry method. She then worked at Max-Planck-Institut für Kohlenforschung as a Postdoctoral Fellow, where she carried out mechanistic studies on enzymatic and organic reactions. Since July 2018, she has been an Assistant Professor in Arieh Warshel Institute of Computational Biology, School of Medicine, The Chinese University of Hong Kong, Shenzhen. Her research interests mainly include the mechanistic studies of enzymatic reactions and chemical reactions by using combined computational and experimental methods, mechanism-based drug design and biosynthesis method development.
Professor Cheng has published more than 60 high-quality SCI papers, including a series of scientific research results reported in world-class journals such as Nature, Nat. Chem., Nat. Commun., and JACS (> 3000 total citation, h-index 25). She received the “Young Chemist Award” and “Raising Star Award in Physical Organic Chemistry” from the Chinese Chemical Society.
1. Zhuang, J.; Yang, W.; Cheng, G.-J.* Mechanistic Insights into the Reversible Inhibition of D-Cycloserine in Alanine Racemase from Mycobacterium Tuberculosis. J. Chem. Inf. Model. 2025, 65, 2610.
2. Liang, T.#; Lyu, Z.#; Wang, Y.; Zhao, W.; Sang, R.; Cheng, G.-J.*; Ye, F.*, Light-promoted aromatic denitrative chlorination. Nat. Chem. 2025, doi.org/10.1038/s41557-024-01728.
3. Long, J.; Wang, T.; Zhong, H.; Jiao, M.; Morandi, B.; He, L.*; Cheng, G.-J.*; Fang, X*. One-Step Process for the Regiodivergent Double Hydrocyanation of 1,3-Butadiene. Angew. Chem. Int. Ed. 2025, 137, e202422337.
4. Wang, J.; Cheng, G.-J.*; Wong, H. N. C.; Peng, X.-S.* Computational Analysis of Diastereoselectivity and Carbene Reactivity in Pt- and Au-Catalyzed 1,5-Enyne Cycloisomerization to Bicyclo[3.1.0]Hexane. J. Org. Chem. 2025, 90, 3834.
5. Ni, J.; Zhuang, J.; Shi, Y.; Chiang, Y.-C.; Cheng, G.-J.* Discovery and Substrate Specificity Engineering of Nucleotide Halogenases. Nat. Commun. 2024, 15, 5254.
6. Zhan, X.; Nie, Z.; Li, N.; Zhou, A.; Lv, H.; Liang, M.; Wu, K.; Cheng, G.-J.*; Yin, Q.* Catalytic Asymmetric Cascade Dearomatization of Indoles via a Photoinduced Pd-Catalyzed 1,2-Bisfunctionalization of Butadienes. Angew. Chem. Int. Ed. 2024, 63, e202404388.
7. Long, J.; Wang, T.; Zhong, H.; Jiao, M.; Morandi, B.; He, L.; Cheng, G.-J.*; Fang, X.* One-Step Process for the Regiodivergent Double Hydrocyanation of 1,3-Butadiene. Angew. Chem. Int. Ed. 2024, e202422337.
8. Qu, R.; Wan, S.; Zhang, X.; Wang, X.; Xue, L.; Wang, Q.; Cheng, G.-J.*; Dai, L.*; Lian, Z.*, Mechanical-Force-Induced Non-spontaneous Dehalogenative Deuteration of Aromatic Iodides Enabled by Using Piezoelectric Materials as a Redox Catalyst. Angew. Chem. Int. Ed. 2024, 63, e202400645.
9. Yang, S.; Zhao, R.; Liu, D.; Jiang, H.; Cheng, G.-J.*; Wu, W.*, A visible-light-induced cascade cyclization strategy for the synthesis of N, S-containing polycyclic compounds. Org. Chem. Front. 2024, 11, 5067.
10. Zhou, Y.; Ni, J.; Lyu, Z.; Li, Y.; Wang, T.; Cheng, G.-J.*, Mechanism and Reaction Channels of Iron-catalyzed Primary Amination of Alkenes by Hydroxylamine Reagents. ACS Catal. 2023, 13,1863.
11. Yang, W.; Zhuang, J.; Chen, L.; Bai, C.*; Cheng, G.-J.*, Insights into the Inhibitory Mechanisms of the Covalent Drugs for DNMT3A. Int. J. Mol. Sci., 2023, 24, 12652.
12. Yang, W.; Zhuang, J.; Chen, L.; Cheng, G.-J.*, Unveiling the Methyl Transfer Mechanisms in the Epigenetic Machinery DNMT3A-3L: A Comprehensive Study Integrating Assembly Dynamics with Catalytic Reactions. Comput. Struct. Biotechnol. J., 2023, 21, 2086.
13. Long, J.; Zhao, R.; Cheng, G.-J.*, Fang, X.*, Palladium-Catalyzed Alkyne Hydrocyanation toward Ligand-Controlled Stereodivergent Synthesis of (E)- and (Z)-Trisubstituted Acrylonitriles. Angew. Chem. Int. Ed. 2023, 62, e202304543.
14. Xiong, B.; Zhang, J.; Wang, T.; Cheng, G.-J.*; Lian, Z.*, A palladium-catalyzed cross-electrophile coupling reaction involving sulfur dioxide for the direct synthesis of diversely functionalized sulfones. Org. Chem. Front., 2023, 10, 3567.
15. Zhou, H.; Zhou, Y.; Bae, H.; Leutzsch, M.; Li, Y.; De, C.; Cheng, G.-J.* and List B.* Organocatalytic stereoselective cyanosilylation of small ketones. Nature, 2022, 605, 84.
16. Zhou M, Wang T, Cheng, G.-J.*, Mechanistic insights into reductive deamination with hydrosilanes catalyzed by B(C6F5)3: A DFT study. Front Chem. 2022, 10: 1025135.
17. Chen, G.; Zhou, R.; Zhang, X.; Xiao, X.; Kramer, S.; Cheng, G.-J.*; Lian, Z.*, Carbonylative Cross-Electrophile Coupling between Aryl Bromides and Aryl Triflates Enabled by Palladium and Rhodium Cooperative Catalysis and CO as Reductant. ACS Catal. 2022, 12, 14582.
18. Zhao, R.; Zhang, B.-B., Liu, Z., Cheng, G.-J.*, and Wang Z.-X.* DFT Mechanistic Insights into Aldehyde Deformylations with Biomimetic Metal–Dioxygen Complexes: Distinct Mechanisms and Reaction Rules. JACS Au. 2022, 2, 745.
19. Long, J. #; Xia, S. #; Wang, T.; Cheng, G.-J.*; Fang, X.*, Nickel-Catalyzed Regiodivergent Cyanation of Allylic Alcohols: Scope, Mechanism, and Application to the Synthesis of 1,n-Dinitriles. ACS Catal. 2021, 11, 13880.
20. Sun, F.#; Wang, T.#; Cheng, G.-J.*; Fang, X.* Enantioselective Nickel-Catalyzed Hydrocyanative Desymmetrization of Norbornene Derivatives. ACS Catal. 2021, 11, 7578.
21. Sun, F.#; Yang, C.#; Ni, J., Cheng, G.-J.*; Fang, X.* Ligand-Controlled Regiodivergent Nickel-Catalyzed Hydrocyanation of Silyl-Substituted 1,3-Diynes. Org. Lett. 2021, 23, 4045.
22. Wang, T.; Zhou, Y.; Xu, Y.; Cheng, G.-J.,* Computational Exploration of Copper-Catalyzed Vinylogous Aerobic Oxidation of α,β- and β,γ-Unsaturated Compounds. Sci. Rep. 2021, 11, 1304.
23. Gao, J.#; Jiao, M.#; Ni, J.#; Yu, R.; Cheng, G.-J.*; Fang, X.* Diastereomeric Ligand-Controlled Regiodivergent Ni-Catalyzed Migratory Hydrocyanation of Internal Alkenes. Angew. Chem. Int. Ed. 2021, 60,1883.
24. Gao, J.#; Ni, J.#; Yu, R.; Cheng, G.-J.*; Fang, X.* Ni-Catalyzed Isomerization/Hydrocyanation Tandem Reactions: A Lewis Acid-Free Access to Linear Nitriles from Aliphatic Internal Olefins. Org. Lett. 2021, 23, 486.
25. Li, X.-T.; Lv, L.; Wang, T.; Gu, Q.-S. Xu, G.-X.; Li, Z.-L.; Ye, L.; Zhang, X.-H.; Cheng, G.-J.;* Liu, X.-Y.* Diastereo- and enantioselective catalytic radical oxysulfonylation of alkenes in β, γ-unsaturated ketoximes. Chem, 2020, 6, 1692.
26. Xiong, B.#; Wang, T.#; Sun, H.; Li, Y.; Kramer, S.; Cheng, G.-J.*; and Lian Z.* Nickel-Catalyzed Reductive Cross-Coupling Reactions for the Synthesis of gem-Difluorovinyl Arenes. ACS Catal. 2020. 10, 13616−13623.
27. Sun, F.#; Ni, J.#; Cheng, G.-J.*; Fang, X.* Highly regio- and stereoselective Ni-catalyzed hydrocyanation of 1,3-Enynes. Chem. Eur. J. 2020, 26, 5956.
28. Wang, L.#; Wang, T.#; Cheng, G.-J.; Li, X.; Wei, J.-J.; Guo, B.; Zheng, C.; Chen, G.; Ran, C.; Zheng, C., Direct C–H Arylation of Aldehydes by Merging Photocatalyzed Hydrogen Atom Transfer with Palladium Catalysis. ACS Catal. 2020, 7543-7551.
29. Deng, Y.; Zhao, C.; Zhou, Y.; Wang, H.; Li, X.; Cheng, G.-J.; Fu, J., Directing-group-based Strategy Enabling Intermolecular Heck-type Reaction of Cycloketone Oxime Esters and Unactivated Alkenes. Org. Lett. 2020, 2, 3524-3530.
30. Yang, C.; Li, P.; Ding, X.; Sui, C.; Rao, S.; Hsu, C.-H.; Leung, W.-P.; Cheng, G.-J.; Wang, P.; Zhu, B.; Mechanism for the Reactivation of the Peroxidase Activity of Human Cyclooxygenases: Investigation Using Phenol as a Reducing Cosubstrate. Sci. Rep. 2020, 10, 15187.
31. Yu, H.-J.; Zhao, W.; Zhou, Y.; Cheng, G.-J.; Sun, M.; Wang, L.; Yu, L.; Liang, S. H.; Ran, C., Salen-based bifunctional chemosensor for copper (II) ions: Inhibition of copper-induced amyloid-β aggregation. Analytica Chimica Acta, 2020, 8, 144.
32. Cheng, G.-J.*; Zhong, X.-M.; Wu, Y.-D.*; Zhang, X.*, Mechanistic understanding of catalysis by combining mass spectrometry and computation. Chem. Comm. 2019, 55, 12749.
33. Chen, Z.; Tang, J.-H.; Chen, W.; Xu, Y.; Wang, H.; Zhang, Z.; Sepehrpour, H.; Cheng, G.-J.; Li, X.; Wang, P.; Sun, Y.; Stang, P. J. Temperature and Mechanical Force Responsive Self-Assembled Rhomboidal Metallacycle, Organometallics 2019, 38, 21, 4244.
34. Ma, X.; Mai, S.; Zhou, Y.; Cheng, G.-J.; Song, Q. Dual Role of Ethyl Bromodifluoroacetate in the Formation of Fluorine-containing Heteroaromatic Compounds. Chem. Commun. 2018, 54, 8960.
